WebMO Job Summary

236686: C2H5OCl 2-chloroethanol isomer B gauche gauche, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H5ClO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -614.720038054 Hartree
ZPE 0.071237 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -614.643749 Hartree
Enthalpy -614.642805 Hartree
Free Energy -614.677172 Hartree
Cv 16.138 cal/mol-K
Entropy 72.332 cal/mol-K
Dipole Moment 3.1182 Debye
Server class (237611)
CPU time 536.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -614.714510292  
1 -614.718919923  
2 -614.719415413  
3 -614.719512282  
4 -614.719696162  
5 -614.719848028  
6 -614.719967093  
7 -614.720025484  
8 -614.720037191  
9 -614.720038054  
10 -614.720038054  
11 -614.720038054  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.16182 0.43903105795
b 3.24117 0.10811379384
c 2.83438 0.09454474001

Partial Charges

Atom Symbol Charge
1 C -0.296582  
2 C -0.059514  
3 O -0.389426  
4 H 0.248693  
5 H 0.107672  
6 H 0.124495  
7 Cl -0.022482  
8 H 0.147434  
9 H 0.139710  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 129.6362 3.9835
2 A 235.0129 70.8652
3 A 301.6342 53.9548
4 A 476.0175 19.8904
5 A 655.4534 27.4345
6 A 850.2498 8.8530
7 A 950.0061 8.0774
8 A 1014.5947 45.7977
9 A 1094.3843 48.6369
10 A 1150.8022 36.4603
11 A 1258.3315 5.1390
12 A 1322.2856 34.1745
13 A 1373.4952 7.9722
14 A 1419.7968 30.2383
15 A 1474.2548 4.6906
16 A 1490.5490 4.1766
17 A 2968.2951 49.5488
18 A 3065.6649 17.9224
19 A 3094.0476 11.3683
20 A 3123.9920 12.0571
21 A 3820.9831 28.7423
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET